[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate

C13H27N3O2 — CID 174567310

IUPAC[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CN(OC(=O)C(C)(C)C)CCN1CCCN
InChIInChI=1S/C13H27N3O2/c1-11-10-16(18-12(17)13(2,3)4)9-8-15(11)7-5-6-14/h11H,5-10,14H2,1-4H3/t11-/m0/s1
InChIKeyNXMZMSQFBWNXGU-NSHDSACASA-N
MW257.38 g/mol
LogP0.85
Rot. Bonds4

About [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate

[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174567310) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174567310
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CN(OC(=O)C(C)(C)C)CCN1CCCN
InChIInChI=1S/C13H27N3O2/c1-11-10-16(18-12(17)13(2,3)4)9-8-15(11)7-5-6-14/h11H,5-10,14H2,1-4H3/t11-/m0/s1
InChIKeyNXMZMSQFBWNXGU-NSHDSACASA-N
XLogP0.85
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174783365
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900
[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785836
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
3-[4-(2-aminoethyl)-3-methylpiperazin-1-yl]propan-1-amine
CID 54370845
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
methyl 4-(2,2-dimethylpropanoyloxy)-1-methylpiperazine-2-carboxylate
CID 174787091
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate (CID 174567310) is [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate is C[C@H]1CN(OC(=O)C(C)(C)C)CCN1CCCN.
What is the InChIKey of [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is NXMZMSQFBWNXGU-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11-10-16(18-12(17)13(2,3)4)9-8-15(11)7-5-6-14/h11H,5-10,14H2,1-4H3/t11-/m0/s1.
What are the key properties of [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 257.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174567310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).